(2S,4S)-N-[(2-chlorophenyl)methyl]-4-[(diethylcarbamoyl)amino]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 714931
• 分子式: C18H27ClN4O2
• 平均质量: 366.88558
• 单一同位素质量: 366.1822538
• SMILES: N1([C@H](C(=O)NCc2c(Cl)cccc2)C[C@H](NC(=O)N(CC)CC)C1)C
• Canonical SMILES: CCN(C(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCc1ccccc1Cl)C)CC
• InChI: InChI=1S/C18H27ClN4O2/c1-4-23(5-2)18(25)21-14-10-16(22(3)12-14)17(24)20-11-13-8-6-7-9-15(13)19/h6-9,14,16H,4-5,10-12H2,1-3H3,(H,20,24)(H,21,25)/t14-,16-/m0/s1
• InChIKey: SBJYTVKYZDNVOJ-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[(2-chlorophenyl)methyl]-4-[(diethylcarbamoyl)amino]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[(2-chlorophenyl)methyl]-4-[(diethylcarbamoyl)amino]-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-N-(2-chlorobenzyl)-4-{[(diethylamino)carbonyl]amino}-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.34545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32442546
• LogD (pH = 7.4): 1.3637193
• Log P: 1.4228475
• 摩尔折射率: 99.8818 cm^3
• 极化性: 38.66061 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.68
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6